ChemSpider 2D Image | octahydroacridine | C13H17N

octahydroacridine

  • Molecular FormulaC13H17N
  • Average mass187.281 Da
  • Monoisotopic mass187.136093 Da
  • ChemSpider ID66869

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,3,4,5,6,7,8-Octahydroacridin [German] [ACD/IUPAC Name]
1,2,3,4,5,6,7,8-Octahydroacridine [French] [ACD/IUPAC Name]
1,2,3,4,5,6,7,8-Octahydro-acridine
1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE [ACD/IUPAC Name]
1658-08-8 [RN]
216-758-2 [EINECS]
Acridine, 1,2,3,4,5,6,7,8-octahydro- [ACD/Index Name]
octahydroacridine
(4bS,9bS)-4b,5,9b,10-Tetrahydroindeno[2,1-a]indene [ACD/IUPAC Name]
[1658-08-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01037184 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1646 (estimated with error: 83) NIST Spectra mainlib_157212, replib_229753

    • Retention Index (Normal Alkane):

      1693.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 105 m; Column type: Capillary; Description: 30 0C (2 min) ^ 20 0C/min -> 70 0C ^ 2 0C/min -> 320 0C (10 min); CAS no: 1658088; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Thomson, J.S.; Green, J.B.; McWilliams, T.B.; Yu, S.K.-T., Analysis of amines in petroleum, J. Hi. Res. Chromatogr., 17, 1994, 415-426.) NIST Spectra nist ri

    • Retention Index (Linear):

      1712.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 1658088; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 1658088; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1726.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 1658088; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 1658088; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1726.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 1658088; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 1658088; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1736.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 1658088; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 1658088; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 306.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 135.5±11.5 °C
Index of Refraction: 1.571
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 10.26
ACD/KOC (pH 5.5): 57.40
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 323.22
ACD/KOC (pH 7.4): 1808.42
Polar Surface Area: 13 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 176.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    Subcooled liquid VP: 0.00332 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.8
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.79 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-006  atm-m3/mole
   Group Method:   9.96E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.953E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -3.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7225
   Biowin2 (Non-Linear Model)     :   0.7349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0142
   Biowin6 (MITI Non-Linear Model):   0.0588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4145
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.443 Pa (0.00332 mm Hg)
  Log Koa (Koawin est  ): 8.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-006 
       Octanol/air (Koa) model:  5.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000245 
       Mackay model           :  0.000542 
       Octanol/air (Koa) model:  0.00407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6384 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4070
      Log Koc:  3.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.945 (BCF = 880.3)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      805.9  hours   (33.58 days)
    Half-Life from Model Lake :       8906  hours   (371.1 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.73  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.51            18.8         1000       
   Water     13.5            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  17              8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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